N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide

C31H50F2N4O3S — CID 10077258

IUPACN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O
InChIInChI=1S/C31H50F2N4O3S/c1-22(2)37(41(6,39)40)21-29(23-10-8-7-9-11-23)34-14-16-35(17-15-34)30(38)27-20-36(31(3,4)5)19-26(27)25-13-12-24(32)18-28(25)33/h12-13,18,22-23,26-27,29H,7-11,14-17,19-21H2,1-6H3/t26-,27+,29?/m0/s1
InChIKeyVJHTXZAEBALHDW-ZDCXKQOISA-N
MW596.83 g/mol
LogP4.54
Rot. Bonds8

About N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide

N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 10077258) has the molecular formula C31H50F2N4O3S and a molecular weight of 596.83 g/mol. Its IUPAC name is N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide
PubChem CID10077258
Molecular FormulaC31H50F2N4O3S
Molecular Weight596.83 g/mol
Exact Mass596.36
IUPAC NameN-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O
InChIInChI=1S/C31H50F2N4O3S/c1-22(2)37(41(6,39)40)21-29(23-10-8-7-9-11-23)34-14-16-35(17-15-34)30(38)27-20-36(31(3,4)5)19-26(27)25-13-12-24(32)18-28(25)33/h12-13,18,22-23,26-27,29H,7-11,14-17,19-21H2,1-6H3/t26-,27+,29?/m0/s1
InChIKeyVJHTXZAEBALHDW-ZDCXKQOISA-N
XLogP4.54
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.83
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide (CID 10077258) is N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide is CC(C)N(CC(C1CCCCC1)N1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)CC1)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is VJHTXZAEBALHDW-ZDCXKQOISA-N. The full InChI is InChI=1S/C31H50F2N4O3S/c1-22(2)37(41(6,39)40)21-29(23-10-8-7-9-11-23)34-14-16-35(17-15-34)30(38)27-20-36(31(3,4)5)19-26(27)25-13-12-24(32)18-28(25)33/h12-13,18,22-23,26-27,29H,7-11,14-17,19-21H2,1-6H3/t26-,27+,29?/m0/s1.
What are the key properties of N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide?
N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 596.83 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperazin-1-yl]-2-cyclohexylethyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 10077258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).